4-(1,7-dimethyl-1H-indole-2-carbonyl)-3-methyl-1-phenylpiperazin-2-one

• ChemBase编号: 449285
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1C(C(=O)N(CC1)c1ccccc1)C
• Canonical SMILES: O=C1N(CCN(C1C)C(=O)c1cc2c(n1C)c(C)ccc2)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-15-8-7-9-17-14-19(23(3)20(15)17)22(27)24-12-13-25(21(26)16(24)2)18-10-5-4-6-11-18/h4-11,14,16H,12-13H2,1-3H3
• InChIKey: KJORBRLTZDFHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,7-dimethyl-1H-indole-2-carbonyl)-3-methyl-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(1,7-dimethylindole-2-carbonyl)-3-methyl-1-phenylpiperazin-2-one
• 别名: 4-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-3-methyl-1-phenyl-2-piperazinone

理论计算性质

Provided by Chembridge

• Log P: 2.07
• LOG S: -3.6
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 105.8344 cm^3
• 极化性: 41.176105 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.306249
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2006893
• LogD (pH = 7.4): 3.2006893
• Log P: 3.2006893